Crystallography Open Database

Information card for entry 1519851

1519850 << 1519851 >> 1519852

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Coordinates	1519851.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 N4
Calculated formula	C16 H12 N4
SMILES	c1(c(cccc1)C)c1nc2c(c3cnnn13)cccc2
Title of publication	Consecutive Cycloaddition/SNAr/Reduction/Cyclization/Oxidation Sequences: A Copper-Catalyzed Multicomponent Synthesis of Fused N-Heterocycles.
Authors of publication	Jia, Feng-Cheng; Xu, Cheng; Zhou, Zhi-Wen; Cai, Qun; Li, Deng-Kui; Wu, An-Xin
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	11
Pages of publication	2820 - 2823
a	4.8624 ± 0.0019 Å
b	11.167 ± 0.004 Å
c	23.437 ± 0.009 Å
α	90°
β	94.33 ± 0.006°
γ	90°
Cell volume	1269 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0783
Residual factor for significantly intense reflections	0.0631
Weighted residual factors for significantly intense reflections	0.1712
Weighted residual factors for all reflections included in the refinement	0.1812
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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